3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 665358
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(=O)c2c(nc1)cccc2C)Cc1nc(on1)C1CCC1
• Canonical SMILES: Cc1cccc2c1c(=O)n(cn2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H16N4O2/c1-10-4-2-7-12-14(10)16(21)20(9-17-12)8-13-18-15(22-19-13)11-5-3-6-11/h2,4,7,9,11H,3,5-6,8H2,1H3
• InChIKey: NMLGKDCOLMREJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methylquinazolin-4-one
• 别名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6617033
• LogD (pH = 7.4): 2.6620784
• Log P: 2.6620831
• 摩尔折射率: 84.0176 cm^3
• 极化性: 29.887747 Å^3
• 极化表面积: 71.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.57
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3